Variations of splittings of vibronic Jahn-Teller states in asymmetrically deuterated benzenes

Benjamin Scharf, Rachel Vitenberg, Benjamin Katz, Yehuda B. Band

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25 Scopus citations

Abstract

Measurements of the Rydberg absorption spectrum converging to the first ionization threshold of asymmetrically deuterated benzenes are reported. Evidence of splittings of the 0→0 bands in the R′ series upon reduction of the nuclear symmetry to D2h or C2v by deuteration is revealed. No such effect is present in the R series. The 0 → 1 bands of v18(e2g) in the R′ series exhibit a much smaller splitting. A theoretical analysis predicting all of the facets of these phenomena is presented. These observations enable an independent assignment of the R and R′ series previously obtained on the basis of splitting in the hot band structure of the R′ series due to quadratic Jahn-Teller activity of the out-of-plane mode v20(e2u) which cannot be linearly J-T active. These results conform with the direct observations of splittings of Jahn-Teller degeneracy obtained in benzene Rydberg series converging to the second ionization threshold upon asymmetric deuteration.

Original languageEnglish
Pages (from-to)2226-2234
Number of pages9
JournalJournal of Chemical Physics
Volume77
Issue number5
DOIs
StatePublished - 1 Jan 1982

ASJC Scopus subject areas

  • Physics and Astronomy (all)
  • Physical and Theoretical Chemistry

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